[2-prop-2-enoxy-4-(trifluoromethyl)benzoyl]-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamic acid

C22H18F3N5O4 — CID 135304544

IUPAC[2-prop-2-enoxy-4-(trifluoromethyl)benzoyl]-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamic acid
SMILESC=CCOc1cc(C(F)(F)F)ccc1C(=O)N(C(=O)O)c1cccc(-c2nncn2CC=C)n1
InChIInChI=1S/C22H18F3N5O4/c1-3-10-29-13-26-28-19(29)16-6-5-7-18(27-16)30(21(32)33)20(31)15-9-8-14(22(23,24)25)12-17(15)34-11-4-2/h3-9,12-13H,1-2,10-11H2,(H,32,33)
InChIKeyYDPUELFBPXYTDB-UHFFFAOYSA-N
MW473.41 g/mol
LogP4.43
Rot. Bonds8

About [2-prop-2-enoxy-4-(trifluoromethyl)benzoyl]-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamic acid

[2-prop-2-enoxy-4-(trifluoromethyl)benzoyl]-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamic acid (PubChem CID 135304544) has the molecular formula C22H18F3N5O4 and a molecular weight of 473.41 g/mol. Its IUPAC name is [2-prop-2-enoxy-4-(trifluoromethyl)benzoyl]-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[2-prop-2-enoxy-4-(trifluoromethyl)benzoyl]-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamic acid
PubChem CID135304544
Molecular FormulaC22H18F3N5O4
Molecular Weight473.41 g/mol
Exact Mass473.13
IUPAC Name[2-prop-2-enoxy-4-(trifluoromethyl)benzoyl]-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamic acid
SMILESC=CCOc1cc(C(F)(F)F)ccc1C(=O)N(C(=O)O)c1cccc(-c2nncn2CC=C)n1
InChIInChI=1S/C22H18F3N5O4/c1-3-10-29-13-26-28-19(29)16-6-5-7-18(27-16)30(21(32)33)20(31)15-9-8-14(22(23,24)25)12-17(15)34-11-4-2/h3-9,12-13H,1-2,10-11H2,(H,32,33)
InChIKeyYDPUELFBPXYTDB-UHFFFAOYSA-N
XLogP4.43
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-prop-2-enoxy-4-(trifluoromethyl)benzoyl]-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamic acid?
The IUPAC name of [2-prop-2-enoxy-4-(trifluoromethyl)benzoyl]-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamic acid (CID 135304544) is [2-prop-2-enoxy-4-(trifluoromethyl)benzoyl]-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamic acid.
What is the SMILES notation for [2-prop-2-enoxy-4-(trifluoromethyl)benzoyl]-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamic acid?
The canonical SMILES for [2-prop-2-enoxy-4-(trifluoromethyl)benzoyl]-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamic acid is C=CCOc1cc(C(F)(F)F)ccc1C(=O)N(C(=O)O)c1cccc(-c2nncn2CC=C)n1.
What is the InChIKey of [2-prop-2-enoxy-4-(trifluoromethyl)benzoyl]-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamic acid?
The InChIKey is YDPUELFBPXYTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O4/c1-3-10-29-13-26-28-19(29)16-6-5-7-18(27-16)30(21(32)33)20(31)15-9-8-14(22(23,24)25)12-17(15)34-11-4-2/h3-9,12-13H,1-2,10-11H2,(H,32,33).
What are the key properties of [2-prop-2-enoxy-4-(trifluoromethyl)benzoyl]-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamic acid?
[2-prop-2-enoxy-4-(trifluoromethyl)benzoyl]-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamic acid has a molecular weight of 473.41 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-prop-2-enoxy-4-(trifluoromethyl)benzoyl]-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamic acid is sourced from PubChem (CID 135304544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).